Type | Program | Version | Descriptor |
InChI | InChI | 1.06 | InChI=1S/C34H33F3N6O3/c1-2-23-26(36)8-7-21-5-3-6-24(28(21)23)30-29(37)31-25(18-38-30)32(42-14-12-41(13-15-42)27(45)9-16-44)40-33(39-31)46-20-34-10-4-11-43(34)19-22(35)17-34/h1,3,5-8,18,22,44H,4,9-17,19-20H2/t22-,34+/m1/s1 |
InChIKey | InChI | 1.06 | WLNNSRZGRWTCCZ-JXNPFXPLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OCCC(=O)N1CCN(CC1)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc5c(F)c(ncc25)c6cccc7ccc(F)c(C#C)c67 |
SMILES | CACTVS | 3.385 | OCCC(=O)N1CCN(CC1)c2nc(OC[C]34CCCN3C[CH](F)C4)nc5c(F)c(ncc25)c6cccc7ccc(F)c(C#C)c67 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C#Cc1c(ccc2c1c(ccc2)c3c(c4c(cn3)c(nc(n4)OC[C@@]56CCCN5C[C@@H](C6)F)N7CCN(CC7)C(=O)CCO)F)F |
SMILES | OpenEye OEToolkits | 2.0.7 | C#Cc1c(ccc2c1c(ccc2)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CC(C6)F)N7CCN(CC7)C(=O)CCO)F)F |